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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Uptake of Three Pharmaceuticals by Beans (Phaseolus vulgaris L.) from Contaminated Soils: امتصاص ثلاثة انواع من الادوية بواسطة نبات الفاصولياء في التربة الملوثة
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The ability of beans (Phaseolus vulgaris L.) to uptake three pharmaceuticals (diclofenac, mefenamic acid and metronidazole) from two types of soil (clay and sandy soil) was investigated in this study to explore the human exposure to these pharmaceuticals via the consumption of beans. A pot experiment was conducted with beans plants which were grown in two types of soil for six weeks under controlled conditions. During the experiment period, the soil pore water was collected weekly and the concentrations of the test compounds in soil pore water as well as in plant organs (roots, stems and leaves) were weekly determined.
The results showed that the studied pharmaceuticals were detected in all plant tissues; their concentration

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Publication Date
Wed Jun 10 2015
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
New Schiff Base Derived From Folic Acid and 3- Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1,4- dihydropteridin-6-yl) methyl) amino)benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (A.A), (FT-I.R.), (U.V.-Vis), TLC, E.S. mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn(II), Co(II), Ni(II), Cu(II), Cr(III) and Cd(II) metal ions and (2-aminophenol), (metal : derivative ligand : 2-aminophenol) to give a series of new mixed complexes in the general formula:- K3[M2(HL)(HA)2], (where M=Mn(II) and

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Colloid Interface Science
Corrigendum to “Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage” [J. Colloid Interface Sci. 534 (2019) 88–94]
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Erratum for Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage.

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis,Charaterization and Biological Activity Studies of Some Transtion and Non transition Metalcomplexes with(4 – Dithiocarbamato-N-(5- methylisoxazole-3-yle)- ion-ligand)
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This work involves the preparation of the ligand [KL] :-                    Â­Â­Â­Â­Â­Â­

K[4-(N-(5-methylisoxazol-3-yl) sulfamyl) phenylcarbamodithioate] from the reaction of sulfamethoxazole  with Carbon disulfide  in the presence of  potassium hydroxide under reflux (4 hours) using methanol as asolvent. The prepared ligand was characterized using FT-IR, UV-Vis, 1H,13C–NMR spectroscopy, molar conductivity and melting point,  Complexes for the above ligand [KL] with some bivalent transition and non-transition metals (Mn +2, Co+2  , Ni+2  ,

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Publication Date
Wed May 07 2008
Journal Name
Journal Of Kerbala University
Synthesis and Characterization of New Ligand type N2O2 and its complexes with (Co(II),Ni(II),Cu(II),Zn(II) and Cd(II) ions
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The [2-hydroxy -1,2-diphynel-ethanone oxime] was reacted with 1,2- dichloroethan to give the new ligand [H2L].this ligand was reacted with some metal ions (Co(II),Ni(II),Cu(II),Zn(II) and Cd(II) in methanol as a solvent to give a series of new (1:1)complexes of the general formula [ M(HL)]Cl ,( where : M= Co(II),Ni(II),Cu(II),Zn(II) and Cd(II)) are isolated All compounds have been characterized by spectroscopic methods [ I.R , U.V -Vis ] atomic absorption . Chloride content along with conductivity measurements. From the above data the proposed molecular structure for (Co, Cu, Ni, Zn and Cd) complexes adopting a tetrahedral structure.

Publication Date
Thu Dec 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fluorescence, Biological Activity and Spectroscopic Studies of Azo-linked Schiff Base Ligand Type (ONO) and Its Complexes with CrIII, CoII NiII and CdII Ions
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 The precursor [W] [2-(2-(naphthalen-5-yl) diazenyl)-4-amino-3-hydroxynaphthalene-1sulfonic acid] was synthesized from reaction of diazonium salt with 1-amino-2-naphtol-4sulfonic acid. Then the tridentate Schiff base ligand type ONO was synthesized from the reaction of the precursor with salicyaldehyde in 1:1 mole ratio to produce the ligand H2L [2-(2-(naphthalen5-yl) diazenyl)-4-(2-hydroxynaphthalen-3-yl)methyleneamino)-3-hydroxy salicyalene-1-sulfonic acid],the reaction achieved in methanol as a solvent under reflux. Spectroscopic methods IR, U.V, 1H,13C-NMR was used to characterize the ligand. Complexes of [CrIII, CoII, NiII and CdII] ions were also prepared through reaction of ligand with metal salts in 2:1 mole ratio at reflux,

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Publication Date
Fri May 24 2024
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and liquid crystalline properties of novel series containing 5H-thiazolo[3,4-b][1, 3, 4]thiadiazole unit with schiff base and azo linkage
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Publication Date
Wed Jul 01 2015
Journal Name
Diyala Journal For Pure Sciences
Synthesis and Biological Studies of Co(II),Ni(II),Cu(II) and Zn(II)Complexes with New Compound N-[(2,3-dioxoindolin-1-yl)-Nmethylbenzamide].
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The N-[(2,3-dioxoindolin-1-yl)-N-methylbenzamide] was prepared by the reaction of acetanilide with isatin then in presence of added paraformaldehyde, the prepared ligand was identified by microelemental analysis, FT.IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following selected metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). From the obtained data the octahed

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Publication Date
Thu Oct 26 2023
Journal Name
Malaysian Journal Of Science
HEMICAL ELUCIDATION AND BIOLOGICAL SCREENING STUDY OF NEW LIGAND DERIVED FROM 5, 6-O-ISO PROPYLIDENE-L-ASCORBIC ACID AND ITS METAL (II) COMPLEXES
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الوصف A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5, 6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro (carboxylic) methylidene]-5, 6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl (6-methyl-2-pyridylmethyl) amine to create a new ligand (ONMILA). This novel ligand was identified using

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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Localization of Maxillary Impacted Canine Using Cone Beam Computed Tomography for Assessmentof Angulation, Distance From Occlusal Plane, Alveolar Width and Proximity to Adjacent Teeth
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ABSTRACT Backgrounds: Maxillary canine impaction is complicated and time consuming to treat, for being highly diverse in inclination and location; it may be a companied by root resorption of the neighboring teeth. CBCT has been used for its' diagnostic reliability in localization of impacted canine and revealing its' serious local complications. Objectives: Localization of maxillary impacted canine using cone beam computed tomography for assessment of angulation, distance from occlusal plane, alveolar width and proximity to adjacent teeth. Subjects and Methods: The study sample was 33 subjects 16 females and 17 males attended to Al-Wasitti general hospital in Baghdad city-Oral and maxillofacial radiology department for CBCT scan investigati

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